methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate

C20H24N2O3S2 — CID 70936633

IUPACmethyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate
SMILESCOC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C20H24N2O3S2/c1-19(2,3)27(24)22-20(4,11-18(23)25-5)17-10-16(13-26-17)15-8-6-7-14(9-15)12-21/h6-10,13,22H,11H2,1-5H3/t20-,27?/m0/s1
InChIKeyBLOBBJCPGUJKTH-SVQMELKDSA-N
MW404.56 g/mol
LogP4.12
Rot. Bonds6

About methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate

methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate (PubChem CID 70936633) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate
PubChem CID70936633
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Namemethyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate
SMILESCOC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C20H24N2O3S2/c1-19(2,3)27(24)22-20(4,11-18(23)25-5)17-10-16(13-26-17)15-8-6-7-14(9-15)12-21/h6-10,13,22H,11H2,1-5H3/t20-,27?/m0/s1
InChIKeyBLOBBJCPGUJKTH-SVQMELKDSA-N
XLogP4.12
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate?
The IUPAC name of methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate (CID 70936633) is methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate.
What is the SMILES notation for methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate?
The canonical SMILES for methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate is COC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate?
The InChIKey is BLOBBJCPGUJKTH-SVQMELKDSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-19(2,3)27(24)22-20(4,11-18(23)25-5)17-10-16(13-26-17)15-8-6-7-14(9-15)12-21/h6-10,13,22H,11H2,1-5H3/t20-,27?/m0/s1.
What are the key properties of methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate?
methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate has a molecular weight of 404.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate is sourced from PubChem (CID 70936633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).